CID 3065053

Brn 5619458

Structural Information

Molecular Formula
C16H13N3O3S
SMILES
CC1=CC(=O)OC2=C1C(=NN2C3=NC4=C(S3)C=C(C=C4)OC)C
InChI
InChI=1S/C16H13N3O3S/c1-8-6-13(20)22-15-14(8)9(2)18-19(15)16-17-11-5-4-10(21-3)7-12(11)23-16/h4-7H,1-3H3
InChIKey
DUXGSDBLHAOHTE-UHFFFAOYSA-N
Compound name
1-(6-methoxy-1,3-benzothiazol-2-yl)-3,4-dimethylpyrano[3,2-d]pyrazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.06775 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.075026 173.6
[M+Na]+ 350.056968 190.2
[M-H]- 326.060474 182.4
[M+NH4]+ 345.101573 190.1
[M+K]+ 366.030908 186.0
[M+H-H2O]+ 310.065010 167.4
[M+HCOO]- 372.065951 192.7
[M+CH3COO]- 386.081601 187.8
[M+Na-2H]- 348.042416 175.7
[M]+ 327.06720142 186.1
[M]- 327.06829858 186.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.